Secondary metabolite: Porialbocin A Summary Molecular formula: C45H66O14
SMILES: COC(=O)C[C@@H]([C@H]1OC[C@@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)[C@H](OC[C@@H]2[C@@]3([C@H]([C@@](COC1=O)(C)CCC3)CCC2=C)C)[C@@H](C(=O)OC)CC(=O)O)C(=O)OC InChI: InChI=1S/C45H66O14/c1-26-12-14-33-43(4)17-11-18-44(33,5)30(26)22-56-36(28(20-34(46)47)38(49)54-8)40(51)58-24-42(3)16-10-19-45(6)31(27(2)13-15-32(42)45)23-57-37(41(52)59-25-43)29(39(50)55-9)21-35(48)53-7/h28-33,36-37H,1-2,10-25H2,3-9H3,(H,46,47)/t28-,29-,30-,31+,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1 InChIKey: ORVZDUZJPOXSDR-HIRLFLMOSA-N
Chemical classification Kingdom: Organic compounds
Super class: Organic acids and derivatives Class: Carboxylic acids and derivatives
Sub class: Hexacarboxylic acids and derivatives
Synonymous chemical names: porialbocin a
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 831.01 Log P RDKit 6.03 Topological polar surface area (Å2 ) RDKit 187.26 Number of hydrogen bond acceptors RDKit 13 Number of hydrogen bond donors RDKit 1 Number of carbon atoms RDKit 45 Number of heavy atoms RDKit 59 Number of heteroatoms RDKit 14 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 12 Stereochemical complexity RDKit 0.27 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 10 Number of sp3 hybridized carbon atoms RDKit 35 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.78 Shape complexity RDKit 0.78 Number of rotatable bonds SwissADME 11 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 5 Number of saturated carbocycles RDKit 4 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 5 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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